3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid

C13H17ClO4 — CID 106449425

IUPAC3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
SMILESCC(C)COCCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClO4/c1-9(2)8-17-5-6-18-12-4-3-10(13(15)16)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyQGGNBGPLDXXWPE-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.09
Rot. Bonds7

About 3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid

3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid (PubChem CID 106449425) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
PubChem CID106449425
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
SMILESCC(C)COCCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClO4/c1-9(2)8-17-5-6-18-12-4-3-10(13(15)16)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyQGGNBGPLDXXWPE-UHFFFAOYSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 63934576
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
3-chloro-4-[2-[ethenyl(methyl)amino]ethoxy]benzoic acid
CID 153123978
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106448425

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid (CID 106449425) is 3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid is CC(C)COCCOc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid?
The InChIKey is QGGNBGPLDXXWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-9(2)8-17-5-6-18-12-4-3-10(13(15)16)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid?
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid has a molecular weight of 272.73 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid is sourced from PubChem (CID 106449425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).